2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone

C15H20ClNO2 — CID 62496445

IUPAC2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone
SMILESCCCOc1ccc(C(Cl)C(=O)N2CCCC2)cc1
InChIInChI=1S/C15H20ClNO2/c1-2-11-19-13-7-5-12(6-8-13)14(16)15(18)17-9-3-4-10-17/h5-8,14H,2-4,9-11H2,1H3
InChIKeyQEQNUVQQRGVZOS-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.38
Rot. Bonds5

About 2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone

2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone (PubChem CID 62496445) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone
PubChem CID62496445
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone
SMILESCCCOc1ccc(C(Cl)C(=O)N2CCCC2)cc1
InChIInChI=1S/C15H20ClNO2/c1-2-11-19-13-7-5-12(6-8-13)14(16)15(18)17-9-3-4-10-17/h5-8,14H,2-4,9-11H2,1H3
InChIKeyQEQNUVQQRGVZOS-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-2-(4-methoxyphenyl)-1-piperidin-1-ylethanone
CID 55048012
2-chloro-2-(4-propoxyphenyl)acetic acid
CID 82288302
2-chloro-2-(4-ethylphenyl)-1-piperidin-1-ylethanone
CID 62224274
2-chloro-N-cyclopentyl-2-(4-propoxyphenyl)acetamide
CID 62496113
1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677
2-chloro-N-cyclohexyl-2-(4-propoxyphenyl)acetamide
CID 62496114
2-piperidin-1-yl-2-(4-propoxyphenyl)acetic acid
CID 62496811
1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone
CID 114938447
2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 55047866
4-chloro-4-(4-propoxyphenyl)butanoic acid
CID 103440270
2-methyl-1-(4-propoxyphenyl)-2-pyrrolidin-1-ylpropan-1-ol
CID 79056953
N-[4-(piperidine-1-carbonyl)phenyl]-4-propoxybenzamide
CID 26167540

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone (CID 62496445) is 2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone is CCCOc1ccc(C(Cl)C(=O)N2CCCC2)cc1.
What is the InChIKey of 2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is QEQNUVQQRGVZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-2-11-19-13-7-5-12(6-8-13)14(16)15(18)17-9-3-4-10-17/h5-8,14H,2-4,9-11H2,1H3.
What are the key properties of 2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone?
2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 281.78 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 62496445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).